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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:54 UTC
Update Date2019-07-23 06:12:37 UTC
HMDB IDHMDB0033131
Secondary Accession Numbers
  • HMDB33131
Metabolite Identification
Common Name3-Acetylpyridine
Description3-Acetylpyridine, also known as C7H7NO or fema 3424, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylpyridine is an organic compound with the formula CH3COC5H4N. 3-Acetylpyridine is a strong basic compound (based on its pKa). 3-Acetylpyridine is a sweet, dry, and hawthorn tasting compound. Outside of the human body,. It is a viscous colorless liquid that is widely used as a flavoring substance. It contributes to the flavor of corn tortillas, popcorn, and beer. The compound is prepared by acylation of 2-bromopyridine via the Grignard reagent.
Structure
Data?1563862357
Synonyms
ValueSource
1-(3-Pyridenyl)ethanoneHMDB
1-(3-Pyridinyl)-ethanoneHMDB
1-(3-Pyridinyl)ethanoneHMDB
1-(3-Pyridinyl)ethanone, 9ciHMDB
1-Pyridin-3-ylethanoneHMDB
3-AcetopyridineHMDB
3-Acetyl-pyridineHMDB
3-Pyridyl methyl ketoneHMDB
beta -AcetylpyridineHMDB
beta-AcetylpyridineHMDB
C7H7NOHMDB
FEMA 3424HMDB
Ketone, methyl 3-pyridylHMDB
Methyl 3-pyridyl ketoneHMDB
Methyl beta -pyridyl ketoneHMDB
Methyl pyridyl ketoneHMDB
MP Silica TLCHMDB
PYRIDINE,3-acetylHMDB
3-AcetylpyridineMeSH
Chemical FormulaC7H7NO
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Name1-(pyridin-3-yl)ethan-1-one
Traditional Name3-acetylpyridine
CAS Registry Number350-03-8
SMILES
CC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChI KeyWEGYGNROSJDEIW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point13.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.43Not Available
Predicted Properties
PropertyValueSource
Water Solubility147 g/LALOGPS
logP0.45ALOGPS
logP0.31ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)3.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.3 m³·mol⁻¹ChemAxon
Polarizability12.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pkc-9600000000-df5d8042490bd3f644a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-1c01003ae76a9001d0e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-9a277652d37a9de4ee01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9400000000-f885609eeda51ccb3f36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-62499f33f4497856efa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-90a6130557aaa07452aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-53243e78c498d89df7b8Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011132
KNApSAcK IDNot Available
Chemspider ID13856009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylpyridine
METLIN IDNot Available
PubChem Compound9589
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .